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You searched for: subject:"Coarse-graining"
[movies]3.320 Atomistic Computer Modeling of Materials, Spring 2005
This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and tra...
Keywords: simulation; computer simulation; atomistic computer simulations; Density-functional theory; DFT; Hartree-Fock; total-energy pseudopotential; thermodynamics; thermodynamic ensembles; quantum mechanics; first-principles; Monte Carlo sampling; molecular dynamics; finite temperature; Free energies; phase transitions; Coarse-graining; mesoscale model; nanotube; alloy
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